8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one

C23H32N6O — CID 7116696

IUPAC8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCC[C@H](C)C1
InChIInChI=1S/C23H32N6O/c1-6-23(4,5)29-21(25-26-27-29)20(28-12-8-9-15(2)14-28)18-13-17-11-7-10-16(3)19(17)24-22(18)30/h7,10-11,13,15,20H,6,8-9,12,14H2,1-5H3,(H,24,30)/t15-,20-/m0/s1
InChIKeyOBLZWGAQPNKKDH-YWZLYKJASA-N
MW408.55 g/mol
LogP3.79
Rot. Bonds5

About 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one

8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one (PubChem CID 7116696) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
PubChem CID7116696
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
SMILESCCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCC[C@H](C)C1
InChIInChI=1S/C23H32N6O/c1-6-23(4,5)29-21(25-26-27-29)20(28-12-8-9-15(2)14-28)18-13-17-11-7-10-16(3)19(17)24-22(18)30/h7,10-11,13,15,20H,6,8-9,12,14H2,1-5H3,(H,24,30)/t15-,20-/m0/s1
InChIKeyOBLZWGAQPNKKDH-YWZLYKJASA-N
XLogP3.79
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
CID 1158818
6,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3183148
3-[(1-cyclopentyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175197
8-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-morpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3182863
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3150139
7-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183662
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158517
5,8-dimethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1159040
3-[2,3-dihydroindol-1-yl-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3182855
ethyl 1-[(S)-(1-tert-butyltetrazol-5-yl)-(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 1074291
3-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperidine
CID 3193570
3-[(4-hydroxypiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182928

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one (CID 7116696) is 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCC[C@H](C)C1.
What is the InChIKey of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
The InChIKey is OBLZWGAQPNKKDH-YWZLYKJASA-N. The full InChI is InChI=1S/C23H32N6O/c1-6-23(4,5)29-21(25-26-27-29)20(28-12-8-9-15(2)14-28)18-13-17-11-7-10-16(3)19(17)24-22(18)30/h7,10-11,13,15,20H,6,8-9,12,14H2,1-5H3,(H,24,30)/t15-,20-/m0/s1.
What are the key properties of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one?
8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one has a molecular weight of 408.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 7116696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).